CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-638.424028
Energy at 298.15K	-638.428920
HF Energy	-638.424028
Nuclear repulsion energy	157.180961

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2993	15.30
2	A'	3078	2955	17.63
3	A'	1514	1454	2.73
4	A'	1494	1434	5.05
5	A'	1426	1369	3.69
6	A'	1294	1242	10.42
7	A'	1093	1049	23.65
8	A'	1065	1023	112.30
9	A'	789	757	43.89
10	A'	387	372	2.71
11	A'	242	232	12.53
12	A"	3186	3059	7.05
13	A"	3133	3008	13.92
14	A"	1306	1254	0.00
15	A"	1225	1176	1.01
16	A"	1065	1023	1.94
17	A"	801	769	0.73
18	A"	128	123	10.51

Unscaled Zero Point Vibrational Energy (zpe) 13170.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12645.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP

A	B	C
1.00778	0.07982	0.07610

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.988	-0.523	0.000
Cl3	-1.665	-0.048	0.000
F4	2.268	0.007	0.000
H5	0.111	1.235	0.890
H6	0.111	1.235	-0.890
H7	0.870	-1.143	0.892
H8	0.870	-1.143	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5091	1.7930	2.3489	1.0881	1.0881	2.1565	2.1565
C2	1.5091		2.6946	1.3856	2.1563	2.1563	1.0922	1.0922
Cl3	1.7930	2.6946		3.9331	2.3640	2.3640	2.9009	2.9009
F4	2.3489	1.3856	3.9331		2.6367	2.6367	2.0180	2.0180
H5	1.0881	2.1563	2.3640	2.6367		1.7796	2.4953	3.0659
H6	1.0881	2.1563	2.3640	2.6367	1.7796		3.0659	2.4953
H7	2.1565	1.0922	2.9009	2.0180	2.4953	3.0659		1.7832
H8	2.1565	1.0922	2.9009	2.0180	3.0659	2.4953	1.7832

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.395	C1	C2	H7	110.982
C1	C2	H8	110.982	C2	C1	Cl3	109.076
C2	C1	H5	111.208	C2	C1	H6	111.208
Cl3	C1	H5	107.754	Cl3	C1	H6	107.754
F4	C2	H7	108.481	F4	C2	H8	108.481
H5	C1	H6	109.713	H7	C2	H8	109.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.009
3	Cl	-0.127
4	F	-0.232
5	H	0.169
6	H	0.169
7	H	0.126
8	H	0.126

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.006	0.066	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.130	-0.670	0.000
y	-0.670	-28.935	0.000
z	0.000	0.000	-29.551

Traceless
	x	y	z
x	-8.887	-0.670	0.000
y	-0.670	4.905	0.000
z	0.000	0.000	3.982

Polar
3z²-r²	7.964
x²-y²	-9.195
xy	-0.670
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.489	0.349	0.000
y	0.349	4.681	0.000
z	0.000	0.000	4.306

<r²> (average value of r²) Å²

<r²>	133.715
(<r²>)^1/2	11.564

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-638.423370
Energy at 298.15K	-638.428375
HF Energy	-638.423370
Nuclear repulsion energy	160.866673

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3045	4.66
2	A	3117	2993	23.95
3	A	3104	2980	6.95
4	A	3050	2929	26.13
5	A	1495	1435	5.21
6	A	1462	1403	12.03
7	A	1431	1374	11.46
8	A	1341	1288	30.11
9	A	1284	1233	0.73
10	A	1226	1177	3.67
11	A	1122	1077	67.39
12	A	1067	1024	30.43
13	A	982	943	8.14
14	A	860	826	10.75
15	A	691	664	31.42
16	A	469	450	13.23
17	A	289	278	1.03
18	A	133	128	2.33

Unscaled Zero Point Vibrational Energy (zpe) 13147.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12622.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/TZVP

A	B	C
0.46049	0.10771	0.09467

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.834	-0.296
C2	1.197	0.409	0.362
Cl3	-1.441	-0.283	0.063
F4	1.685	-0.751	-0.202
H5	-0.373	1.820	0.068
H6	0.029	0.866	-1.378
H7	1.945	1.197	0.218
H8	1.054	0.238	1.432

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5010	1.7945	2.3769	1.0899	1.0889	2.1237	2.1527
C2	1.5010		2.7438	1.3792	2.1307	2.1448	1.0960	1.0927
Cl3	1.7945	2.7438		3.1724	2.3593	2.3585	3.6988	2.8932
F4	2.3769	1.3792	3.1724		3.3040	2.5961	2.0094	2.0113
H5	1.0899	2.1307	2.3593	3.3040		1.7785	2.4043	2.5294
H6	1.0889	2.1448	2.3585	2.5961	1.7785		2.5148	3.0562
H7	2.1237	1.0960	3.6988	2.0094	2.4043	2.5148		1.7856
H8	2.1527	1.0927	2.8932	2.0113	2.5294	3.0562	1.7856

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.159	C1	C2	H7	108.717
C1	C2	H8	111.215	C2	C1	Cl3	112.424
C2	C1	H5	109.627	C2	C1	H6	110.816
Cl3	C1	H5	107.218	Cl3	C1	H6	107.213
F4	C2	H7	107.997	F4	C2	H8	108.355
H5	C1	H6	109.428	H7	C2	H8	109.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.011
3	Cl	-0.125
4	F	-0.222
5	H	0.153
6	H	0.168
7	H	0.117
8	H	0.129

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.803	2.764	0.325	2.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.567	2.528	1.088
y	2.528	-29.560	-0.551
z	1.088	-0.551	-29.467

Traceless
	x	y	z
x	-4.053	2.528	1.088
y	2.528	1.957	-0.551
z	1.088	-0.551	2.097

Polar
3z²-r²	4.193
x²-y²	-4.007
xy	2.528
xz	1.088
yz	-0.551

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.054	0.833	-0.079
y	0.833	5.081	-0.133
z	-0.079	-0.133	4.456

<r²> (average value of r²) Å²

<r²>	116.738
(<r²>)^1/2	10.805

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)